(5S)-2-[(4-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-propan-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C23H26ClN3O2S — CID 136878461

IUPAC(5S)-2-[(4-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-propan-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC(C)[C@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3ccc(Cl)cc3)[nH]c(=O)c21
InChIInChI=1S/C23H26ClN3O2S/c1-12(2)17-18-15(9-23(3,4)10-16(18)28)25-20-19(17)21(29)27-22(26-20)30-11-13-5-7-14(24)8-6-13/h5-8,12,17H,9-11H2,1-4H3,(H2,25,26,27,29)/t17-/m0/s1
InChIKeyCVHNDELSLUPQBT-KRWDZBQOSA-N
MW444.00 g/mol
LogP5.52
Rot. Bonds4

About (5S)-2-[(4-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-propan-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

(5S)-2-[(4-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-propan-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 136878461) has the molecular formula C23H26ClN3O2S and a molecular weight of 444.00 g/mol. Its IUPAC name is (5S)-2-[(4-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-propan-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name(5S)-2-[(4-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-propan-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID136878461
Molecular FormulaC23H26ClN3O2S
Molecular Weight444.00 g/mol
Exact Mass443.14
IUPAC Name(5S)-2-[(4-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-propan-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCC(C)[C@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3ccc(Cl)cc3)[nH]c(=O)c21
InChIInChI=1S/C23H26ClN3O2S/c1-12(2)17-18-15(9-23(3,4)10-16(18)28)25-20-19(17)21(29)27-22(26-20)30-11-13-5-7-14(24)8-6-13/h5-8,12,17H,9-11H2,1-4H3,(H2,25,26,27,29)/t17-/m0/s1
InChIKeyCVHNDELSLUPQBT-KRWDZBQOSA-N
XLogP5.52
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.00
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S)-2-[(4-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-propan-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Related Compounds

(5R)-2-benzylsulfanyl-8,8-dimethyl-5-(4-propan-2-ylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136718188
5-(3,4-dichlorophenyl)-8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135417520
(5R)-2-benzylsulfanyl-8,8-dimethyl-5-pyridin-4-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136772268
5-(3,4-dichlorophenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712405
8,8-dimethyl-2-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135535210
5-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712319
5-(2-fluorophenyl)-8,8-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135417501
8,8-dimethyl-2-(2-methylpropylsulfanyl)-5-(4-propan-2-ylphenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712427
5-(2,3-dichlorophenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712406
(5S)-2-benzylsulfanyl-5-(3-fluorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135935371
(5R)-5-(2,3-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136878422
(5R)-5-(4-chlorophenyl)-8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 136727475

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(4-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-propan-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of (5S)-2-[(4-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-propan-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 136878461) is (5S)-2-[(4-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-propan-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for (5S)-2-[(4-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-propan-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for (5S)-2-[(4-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-propan-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CC(C)[C@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3ccc(Cl)cc3)[nH]c(=O)c21.
What is the InChIKey of (5S)-2-[(4-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-propan-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is CVHNDELSLUPQBT-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26ClN3O2S/c1-12(2)17-18-15(9-23(3,4)10-16(18)28)25-20-19(17)21(29)27-22(26-20)30-11-13-5-7-14(24)8-6-13/h5-8,12,17H,9-11H2,1-4H3,(H2,25,26,27,29)/t17-/m0/s1.
What are the key properties of (5S)-2-[(4-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-propan-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
(5S)-2-[(4-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-propan-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 444.00 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(4-chlorophenyl)methylsulfanyl]-8,8-dimethyl-5-propan-2-yl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 136878461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).